PubChemLite - Cepharanthine (C37H38N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3

InChI

InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1

InChIKey

YVPXVXANRNDGTA-WDYNHAJCSA-N

Compound name

(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	607.28028	236.8
[M+Na]+	629.26222	249.8
[M+NH4]+	624.30682	244.5
[M+K]+	645.23616	242.3
[M-H]-	605.26572	240.2
[M+Na-2H]-	627.24767	225.0
[M]+	606.27245	239.8
[M]-	606.27355	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.28028

236.8

[M+Na]+

629.26222

249.8

[M+NH4]+

624.30682

244.5

[M+K]+

645.23616

242.3

[M-H]-

605.26572

240.2

[M+Na-2H]-

627.24767

225.0

[M]+

606.27245

239.8

[M]-

606.27355

239.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cepharanthine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe